The Surface-Radical-Surface-Olefin Recombination Step for CVD Growth of Diamond. Calculation of the Rate Constant from First Principles

Abstract

Recombination of a surface-radical with a surface-olefin (SR-SOR) to form a six-membered ring is a critical step in the current mechanism for chemical vapor deposition growth of the diamond (100) surface. We estimate the rate constant for SR-SOR by combining quantum chemistry calculations, molecular mechanics calculations, and transition state theory. The ab initio calculations include extensive electron correlation (MP2 and GVB SD CI) on cluster models which were corrected for steric interactions of the cluster with the rest of the surface and for strain effects on the lattice.

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Document Details

Document Type
Technical Report
Publication Date
Dec 29, 1995
Accession Number
ADA637087

Entities

People

  • Charles Musgrave
  • Stephen J. Harris
  • William Andrew Goddard III

Organizations

  • California Institute of Technology

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Engineering
  • Chemical Kinetics
  • Chemical Reactions
  • Chemistry
  • Electronic Structure Theory
  • Electrons
  • Engineering
  • First Principles Calculations
  • Geometry
  • Materials
  • Materials Processing
  • Materials Science
  • Molecular Dynamics
  • Physical Chemistry
  • Physics
  • Quantum Chemistry
  • Transitions

Readers

  • Quantum Chemistry
  • Thin Film Deposition Science.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene
  • Quantum Computing